2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine

C16H27N3OS — CID 80630952

IUPAC2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1c(C)nc(C2CCCCS2)nc1C
InChIInChI=1S/C16H27N3OS/c1-12-14(7-8-17-9-10-20-3)13(2)19-16(18-12)15-6-4-5-11-21-15/h15,17H,4-11H2,1-3H3
InChIKeyRICGQVZDXCBJEJ-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.83
Rot. Bonds7

About 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine

2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 80630952) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID80630952
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1c(C)nc(C2CCCCS2)nc1C
InChIInChI=1S/C16H27N3OS/c1-12-14(7-8-17-9-10-20-3)13(2)19-16(18-12)15-6-4-5-11-21-15/h15,17H,4-11H2,1-3H3
InChIKeyRICGQVZDXCBJEJ-UHFFFAOYSA-N
XLogP2.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine (CID 80630952) is 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1c(C)nc(C2CCCCS2)nc1C.
What is the InChIKey of 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is RICGQVZDXCBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12-14(7-8-17-9-10-20-3)13(2)19-16(18-12)15-6-4-5-11-21-15/h15,17H,4-11H2,1-3H3.
What are the key properties of 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine?
2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 309.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 80630952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).